Errors in Calculated Heats of Formation  for Species containing H C O (kcal/mol)

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

CHO HCO, cation

199.00

-16.64

-16.52

CHO HCO

10.40

-12.94

-13.98

CH2O Formaldehyde

-25.95

0.41

5.25

CH3O CH2OH, cation

168.00

-0.28

-0.40

CH3O Methoxy, radical

-0.50

-2.10

1.40

CH3O Methoxy, anion

-36.00

4.03

2.01

CH4O Methanol

-48.10

-0.84

-0.25

C2H2O Ketene

-11.40

-7.37

-7.09

C2H4O Acetaldehyde

-39.73

-1.40

1.54

C2H4O Ethylene oxide

-12.58

1.32

2.52

C2H5O Ethoxy, anion

-47.50

3.33

1.22

C2H6O Dimethyl ether

-43.99

-1.01

-1.79

C2H6O Ethanol

-56.20

0.33

1.31

C3H6O Acetone

-51.99

-3.48

-2.45

C3H6O Propanal

-45.50

-0.45

3.02

C3H6O Trimethylene oxide

-19.25

-6.12

-9.83

C3H8O Isopropanol

-65.10

-2.07

-2.06

C3H8O Methyl ethyl ether

-51.70

-0.24

-0.50

C3H8O Propanol

-61.20

-0.99

-0.22

C4H4O Acetyl acetylene

15.60

0.86

0.39

C4H4O Furan

-8.30

2.64

0.00

C4H6O 2,3-Dihydrofuran

-17.27

-7.82

-10.01

C4H6O Crotonaldehyde

-24.00

-1.40

1.16

C4H6O Divinyl ether

-3.27

-3.80

-4.01

C4H8O Butanal

-48.90

-1.91

1.46

C4H8O Isobutanal

-51.60

0.47

4.01

C4H8O Methyl ethyl ketone

-57.10

-2.31

-0.37

C4H8O Tetrahydrofuran

-44.02

-4.95

-7.35

C4H10O Diethyl ether

-60.30

1.44

1.78

C4H10O t-Butanol

-74.70

-0.04

-0.41

C5H8O 2,3-Dihydro-5-methyl-furan

-31.10

-4.84

-6.77

C5H8O 2-Ethylacrolein

-31.40

3.26

6.99

C5H8O 3,4-Dihydro-2H-pyran

-27.00

-7.54

-9.81

C5H8O 3-Penten-2-one

-32.60

-7.81

-6.67

C5H8O Cyclopentanone

-46.03

-7.60

-7.89

C5H10O Diethyl ketone

-61.60

-1.70

1.26

C5H10O Tetrahydropyran

-53.40

-2.60

-4.97

C5H12O t-Butyl methyl ether

-67.80

-0.39

-1.96

C6H5O Phenoxy, anion

-40.50

-10.36

-10.62

C6H6O Phenol

-23.04

0.88

1.87

C6H10O 4-Methyl-3-penten-2-one

-42.60

-7.75

-8.66

C6H10O Cyclohexanone

-54.04

-5.50

-5.79

C6H12O Methyl neopentyl ketone

-76.60

6.46

8.75

C6H14O Di-isopropyl ether

-76.30

0.17

-0.78

C7H6O Benzaldehyde

-8.80

2.68

5.84

C7H8O Anisole

-17.30

0.23

0.37

C7H8O m-Cresol

-31.94

-0.34

-0.10

C7H8O o-Cresol

-30.67

-0.11

1.52

C7H8O p-Cresol

-29.94

-1.32

-0.23

C7H10O 2-Methyl-5-hexen-3-yn-2-ol

11.00

-4.01

-5.65

C7H10O 2-Norbornanone

-40.80

0.52

-0.91

C7H10O cis-2,3-Epoxybicyclo[2.2.1]heptane

-12.90

10.78

9.14

C7H10O Norbornan-7-one

-32.00

-5.40

-6.86

C7H12O 1-Methoxy cyclohexene

-38.47

-6.82

-8.68

C7H12O Bicyclo[2.2.1]heptan-7-ol

-52.00

-0.53

-2.53

C7H12O cis-1,2-Epoxycycloheptane

-36.40

4.48

2.75

C7H12O Cycloheptanone

-59.30

-1.32

-1.78

C7H14O 2,4-Dimethyl 3-pentanone

-74.40

0.69

4.55

C7H14O 2-Methyl cis-cyclohexanol

-71.87

-4.46

-5.78

C7H14O 3,3-Dimethyl-2-pentanone

-72.60

-1.42

1.24

C7H14O 4-Heptanone

-71.30

-2.85

-0.09

C7H14O Heptanal

-63.10

-3.02

0.67

C7H14O t-Butyl ethyl ketone

-75.00

0.78

4.15

C7H16O n-Heptanol

-81.20

-0.10

1.22

C7H16O t-Butyl isopropyl ether

-85.50

1.81

0.81

C8H6O Benzofuran

3.30

6.53

4.79

C8H8O 1,3-Dihydro isobenzofuran

-7.20

-5.00

-7.58

C8H8O 1-Phenylethenol

-11.00

1.84

2.87

C8H8O 2,3-Dihydro-benzofuran

-11.10

-3.76

-5.20

C8H8O Acetophenone

-20.70

1.01

2.90

C8H10O 2,3-Dimethyl phenol

-37.59

-2.11

-1.26

C8H10O 2,4-Dimethyl phenol

-38.95

-0.74

0.29

C8H10O 2,5-Dimethyl phenol

-38.70

-1.68

-1.14

C8H10O 2,6-Dimethyl phenol

-38.68

-0.50

1.10

C8H10O 2-Ethyl phenol

-34.71

-0.23

1.54

C8H10O 3,4-Dimethyl phenol

-37.44

-1.99

-1.62

C8H10O 3,5-Dimethyl phenol

-38.63

-3.80

-4.37

C8H10O 3-Ethyl phenol

-34.94

-1.95

-0.91

C8H10O 4-Ethyl phenol

-34.48

-1.58

0.02

C8H10O Benzyl alcohol

-22.60

-8.31

-8.22

C8H10O Ethoxybenzene

-24.30

-0.12

0.50

C8H10O Phenetole

-26.30

1.00

1.41

C8H12O 1-Methylnorcamphor

-48.90

1.08

-0.76

C8H12O Bicyclo[2.2.2]octanone

-52.20

-4.21

-6.16

C8H12O Bicyclo[3.2.1]octan-2-one

-52.00

-2.47

-4.16

C8H12O Bicyclo[3.2.1]octan-3-one

-52.90

-3.45

-6.01

C8H12O Bicyclo[3.2.1]octan-8-one

-46.20

-6.16

-7.84

C8H12O cis-Bicyclo[3.3.0]-octan-2-one

-55.00

-2.96

-5.20

C8H12O trans-Bicyclo[3.3.0]-octan-2-one

-49.40

4.23

2.06

C8H14O 3-Oxabicyclo[3,2,2]nonane

-53.20

-1.75

-6.58

C8H14O 6-Methyl-5-hepten-2-one

-60.10

-0.22

1.12

C8H14O Bicyclo(2.2.2)octan-2-ol

-68.00

-0.06

-3.45

C8H14O cis-1,2-Epoxycyclooctane

-39.50

6.86

5.01

C8H14O Cyclooctanone

-65.05

-0.56

-0.63

C8H16O 2,2,4-Trimethyl-3-pentanone

-80.86

0.98

4.97

C8H16O 2-Octanone

-82.47

2.41

4.60

C8H16O 3,3,4-Trimethyl pentan-2-one

-78.50

-0.21

2.60

C8H16O 3-Octanone

-80.93

2.04

5.11

C8H16O 4-Octanone

-83.49

4.30

7.22

C8H16O Octanal

-69.77

-1.45

2.34

C8H18O 1-Octanol

-85.30

-1.09

0.32

C8H18O 1-Tert-butoxybutane

-86.28

0.69

0.03

C8H18O 2-(1,1-Dimethylethoxy)-butane

-90.82

2.43

1.96

C8H18O Di-n-butyl ether

-79.80

0.71

1.25

C8H18O Di-sec-butyl ether

-86.30

0.32

0.52

C8H18O sec-Butyl-tert-butyl ether

-88.00

1.62

1.03

C8H18O tert-Butyl ether

-86.30

-2.21

-4.55

C8H18O tert-Butyl isobutyl ether

-88.00

1.57

0.93

C9H10O 3,4-Dihydro-1H-2-benzopyran

-15.10

-7.88

-9.96

C9H10O 3,4-Dihydro-2H-1-benzopyran

-19.70

-5.33

-6.24

C9H10O Benzyl methyl ketone

-22.62

-5.54

-4.25

C9H12O 2(-1-Methylethyl)-phenol

-41.90

1.10

2.82

C9H12O 2,4,6-Trimethyl phenol

-42.29

-6.15

-4.78

C9H12O 3(-1-Methylethyl)-phenol

-41.90

-0.18

1.01

C9H12O 4-(-1-Methylethyl)-phenol

-41.90

0.56

2.07

C9H14O 2,6,6-Trimethyl-2-cyclohexen-1-one

-55.60

1.81

2.90

C9H14O Bicycle[3.3.1]nonan-9-one -check -3-one

-57.30

-3.29

-4.89

C9H14O cis Octahydro-2H-inden-2-one

-59.66

-3.20

-6.52

C9H14O trans Octahydro-2H-inden-2-one

-59.56

-3.57

-6.32

C9H16O Cyclononanone

-66.90

-3.28

-3.21

C9H18O 2,6-Dimethyl-4-heptanone

-85.49

0.06

1.84

C9H18O 2-Nonanone

-81.45

-3.72

-1.39

C9H18O 3,3,4,4-Tetramethyl-2-pentanone

-83.10

-0.04

2.10

C9H18O 5-Nonanone

-82.44

-1.79

1.29

C9H18O Di-tert-butyl ketone

-82.65

0.28

3.65

C9H20O 1-Nonanol

-89.76

-1.74

-0.22

C9H20O Amyl-t-butyl ether

-91.00

0.03

-0.74

C9H20O Butyl 1,1-dimethylpropyl ether

-91.35

1.61

1.78

C10H10O 4-Phenyl-3-buten-2-one

-11.49

4.30

5.59

C10H14O 2-Adamantone

-55.10

-4.88

-8.54

C10H14O 2-Isopropyl-4-methylphenol

-47.42

-2.67

-1.77

C10H14O 2-Isopropyl-5-methylphenol

-44.12

-6.59

-5.57

C10H14O 2-Isopropyl-6-methylphenol

-45.42

-4.22

-2.62

C10H14O 2-Methyl-5-isopropylphenol

-46.42

-4.17

-2.29

C10H14O 3-Isopropyl-2-methylphenol

-43.64

-5.28

-3.61

C10H14O 3-Methyl-2-isopropylphenol

-41.00

-8.61

-7.94

C10H14O 3-Methyl-5-isopropylphenol

-50.22

-1.98

-1.60

C10H14O 4-Isopropyl-2-methylphenol

-49.42

-0.73

1.46

C10H14O 4-Isopropyl-3-methylphenol

-44.00

-4.08

-3.68

C10H14O 4-Methyl-3-isopropylphenol

-44.24

-3.50

-2.62

C10H14O m-tert-Butylphenol

-44.26

-2.56

-1.54

C10H14O o-sec-Butylphenol

-45.75

-0.03

1.22

C10H14O o-tert-Butylphenol

-47.59

2.63

3.57

C10H14O p-sec-Butylphenol

-45.58

-0.53

1.43

C10H14O p-tert-Butyl phenol

-44.50

-1.33

-0.34

C10H16O 1-Adamantol

-74.30

-0.95

-6.59

C10H16O 2-Adamantol

-71.50

-1.20

-6.36

C10H16O Camphor

-63.90

5.92

4.09

C10H16O Octahydro-3a-methyl-cis-2H-inden-2-one

-68.59

-2.26

-5.39

C10H16O Octahydro-3a-methyl-trans-2H-inden-2-one

-65.77

-1.23

-4.28

C10H18O Beta-caran-3-ol

-61.90

0.62

-5.77

C10H18O Cyclodecanone

-72.90

-1.23

-0.44

C10H20O 2,2,5,5-Tetramethyl-3-hexanone

-94.14

2.58

4.49

C10H22O Decanol

-94.46

-2.14

-0.52

C10H22O Dipentyl ether

-93.10

3.39

3.93

C11H14O 2,4,5-Trimethyl-acetophenone

-45.20

-2.73

-0.86

C11H14O 2,4,6-Trimethyl-acetophenone

-49.00

0.00

0.63

C11H16O 2-tert-Butyl-p-cresol

-49.47

-4.71

-4.38

C11H16O 3-Methyl-2-phenylbutane-2-ol

-50.50

-0.21

1.96

C11H20O Cycloundecanone

-76.96

-2.24

-1.21

C11H22O 2,2,6,6-Tetramethyl-4-heptanone

-100.70

2.63

2.41

C11H22O Dipentyl ketone

-92.59

-1.92

1.38

C11H24O Decyl methyl ether

-91.08

-1.55

-1.15

C12H8O Dibenzofuran

11.30

11.67

10.80

C12H10O m-Hydroxybiphenyl

5.10

-4.71

-3.60

C12H10O o-Hydroxybiphenyl

4.00

-2.11

0.05

C12H10O p-Hydroxybiphenyl

0.00

0.52

1.98

C12H16O Isobutyl phenyl ketone

-38.41

-6.54

-4.08

C12H18O 2,6-Diisopropylphenol

-60.73

1.15

2.78

C13H10O Benzophenone

11.93

3.42

6.68

C14H10O Anthone

5.59

4.25

3.72

C21H30O 1,1'-Diadamantylketone

-87.90

6.83

-0.02

CHO2 Formate, anion

-106.60

-6.26

-8.58

CH2O2 Formic acid

-90.50

0.96

2.57

C2H2O2 trans Glyoxal

-50.70

-1.83

4.85

C2H3O2 Acetate, anion

-122.50

-4.24

-7.70

C2H4O2 Acetic acid

-103.30

1.10

2.17

C2H4O2 Methyl formate

-83.60

-0.37

-0.83

C2H6O2 Dimethyl peroxide

-30.10

2.42

7.19

C2H6O2 Ethylene glycol

-93.90

-19.11

-2.16

C3H4O2 2-Oxo-propanal

-64.80

-2.90

2.36

C3H4O2 2-Propenoic acid

-79.00

3.27

4.69

C3H4O2 beta-Propiolactone

-67.61

6.83

1.63

C3H6O2 1,3-Dioxalane

-72.10

-6.36

-10.89

C3H6O2 Ethyl formate

-95.20

3.06

2.61

C3H6O2 Methyl acetate

-97.90

1.17

0.57

C3H6O2 Propionic acid

-108.40

1.68

3.24

C3H8O2 1,3-Propanediol

-97.61

-0.29

-0.11

C3H8O2 2-Methoxyethanol

-90.07

1.25

0.27

C3H8O2 Dimethoxymethane

-83.21

-4.25

-8.51

C3H8O2 Propylene glycol

-102.70

-0.23

-0.39

C4H6O2 2-Butenoic acid

-88.07

1.37

2.06

C4H6O2 2-Methyl-2-propenic acid

-87.79

3.41

5.07

C4H6O2 Diacetyl

-78.20

-4.64

-0.78

C4H6O2 gamma Butyrolactone

-87.00

-1.38

-4.32

C4H6O2 Methyl 2-propenoate

-79.59

9.21

9.12

C4H8O2 1,1 Dimethoxy ethene

-67.10

3.21

-0.18

C4H8O2 1,3 Dioxan

-80.88

-5.74

-10.54

C4H8O2 1,4-Dioxane

-75.50

-6.57

-10.14

C4H8O2 Ethyl acetate

-106.46

2.04

1.92

C4H10O2 1,2-Dimethoxyethane

-81.93

-2.85

-5.11

C4H10O2 1,4 Butandiol

-101.80

-2.05

-2.05

C4H10O2 Diethyl peroxide

-46.10

2.72

7.89

C4H10O2 Dimethyl acetal

-93.10

0.58

-2.96

C5H8O2 Acetylacetone

-91.90

-4.01

-3.07

C5H10O2 Ethyl propionate

-111.50

2.63

3.08

C5H10O2 Isopropyl acetate

-115.10

1.91

1.25

C5H12O2 1,5 Pentandiol

-105.60

-3.17

-3.03

C6H4O2 p-Benzoquinone

-29.30

0.93

1.65

C6H6O2 1,2-Benzenediol

-65.68

5.18

7.42

C6H6O2 Hydroquinone

-66.20

1.00

2.49

C6H6O2 Resorcinol

-68.04

-0.37

-0.28

C6H8O2 1,3-Cyclohexanedione

-80.21

-9.64

-10.17

C6H8O2 1,4-Cyclohexanedione

-79.49

-9.48

-9.33

C6H10O2 2,4-Hexanedione

-105.10

4.89

6.89

C6H10O2 2-Oxepanone

-94.70

0.49

-0.55

C6H10O2 3-Methyl-2,4-pentandione

-102.50

2.22

4.64

C6H10O2 Ethyl-(E)-2-butenoate

-89.80

0.62

0.37

C6H12O2 1,1-Dimethoxy-2-butene

-72.40

-4.72

-7.34

C6H12O2 4-Hydroxy-4-methylpentan-2-one

-116.20

-9.16

-1.61

C6H12O2 5,5-Dimethyl-1,3-dioxane

-100.67

1.56

-3.22

C6H12O2 cis-2,4-Dimethyl-1,3-dioxane

-102.30

-1.52

-5.07

C6H12O2 Ethyl butanoate

-115.90

1.76

2.11

C6H12O2 Hexanoic acid

-122.50

0.38

2.09

C6H12O2 Methyl 2-methylbutanoate

-117.70

6.40

6.59

C6H12O2 Methyl 2,2-dimethyl-propanoate

-118.16

5.68

5.75

C6H12O2 Methyl 3-methylbutanoate

-119.00

6.69

5.91

C6H12O2 Methyl pentanoate

-112.70

1.27

1.22

C6H12O2 t-Butyl acetate

-123.40

2.07

0.37

C6H12O2 trans 4,5-Dimethyl-1,3-dioxane

-98.20

-2.47

-6.83

C6H14O2 1,1-Diethoxy ethane

-108.41

-4.28

-7.67

C6H14O2 1,1-Dimethoxy-butane

-101.70

-0.88

-3.94

C6H14O2 1,2-Diethoxy ethane

-97.57

-1.14

-2.43

C6H14O2 1,6-Hexanediol

-109.80

-4.24

-4.09

C6H14O2 2,3-Dimethyl-2,3-butanediol

-129.20

0.85

0.80

C7H6O2 3-(2-Furanyl)-2-propenal

-25.30

3.49

3.50

C7H6O2 Benzoic acid

-70.10

4.03

5.38

C7H6O2 Phenyl formate

-51.55

5.61

5.97

C7H6O2 Tropolone

-37.20

5.89

6.31

C7H8O2 3-Methyl-1,2-benzenediol

-71.53

2.41

4.33

C7H8O2 4-Methyl 1,2-Benzenediol

-71.32

1.33

3.16

C7H10O2 Ethyl 2-methylene-3-butenoate

-69.20

6.77

7.71

C7H10O2 Ethyl 2-pentynoate

-59.80

12.83

10.87

C7H10O2 Ethyl 3-pentynoate

-56.80

4.40

2.69

C7H10O2 Ethyl 4-pentynoate

-55.70

7.05

4.88

C7H12O2 3,5-Heptanedione

-104.90

0.79

3.57

C7H12O2 3-Ethyl-2,4-pentanedione

-105.10

-0.48

2.02

C7H12O2 5-Methyl-2,4-hexanedione

-108.20

2.46

4.88

C7H12O2 Butyl 2-propenoate

-89.70

1.59

2.10

C7H12O2 Ethyl (Z)-2-pentenoate

-94.30

0.54

0.46

C7H12O2 Ethyl (Z)-3-pentenoate

-92.60

-2.63

-2.59

C7H12O2 Ethyl 4-pentenoate

-92.10

1.14

1.07

C7H12O2 Ethyl trans-2-pentenoate

-94.20

0.44

0.36

C7H12O2 Heptanolactone

-98.30

3.60

-0.91

C7H12O2 Isopropyl 2-butenoate

-98.20

0.38

-0.31

C7H12O2 Propyl (E)-2-butenoate

-94.40

0.10

-0.03

C7H14O2 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

-106.80

-4.94

-8.23

C7H14O2 1,1-Dimethoxycyclopentane

-95.00

-4.58

-9.26

C7H14O2 1,1-Dimethylpropyl acetate

-128.80

3.39

2.05

C7H14O2 Ethyl 2-methylbutanoate

-123.35

3.71

4.14

C7H14O2 Ethyl 3-methylbutanoate

-126.00

5.29

4.78

C7H14O2 Ethyl pentanoate

-121.20

2.07

2.51

C7H14O2 Methyl 3,3-dimethylbutanoate

-122.30

3.77

1.68

C7H14O2 Methyl hexanoate

-118.00

1.41

1.51

C7H16O2 1,3-Diethoxypropane

-104.30

0.33

-0.97

C7H16O2 1,7-Heptanediol

-114.10

-4.94

-4.71

C8H8O2 m-Methylbenzoic acid

-78.37

2.60

3.90

C8H8O2 Methyl benzoate

-66.84

6.12

6.11

C8H8O2 o-Methylbenzoic acid

-76.63

1.50

2.26

C8H8O2 p-Methylbenzoic acid

-78.97

2.51

3.22

C9H10O2 1,3-Dioxolane-2-phenyl

-49.07

-6.61

-9.78

C9H10O2 2,3-Dimethylbenzoic acid

-82.65

-0.63

-0.04

C9H10O2 2,4-Dimethylbenzoic acid

-84.85

-1.55

-1.69

C9H10O2 2,5-Dimethylbenzoic acid

-83.91

-1.43

-0.57

C9H10O2 2,6-Dimethylbenzoic acid

-81.64

-2.72

-2.51

C9H10O2 2-Ethylbenzoic acid

-81.43

2.04

3.57

C9H10O2 3,4-Dimethylbenzoic acid

-86.62

1.37

2.92

C9H10O2 3,5-Dimethylbenzoic acid

-87.12

1.57

2.62

C9H10O2 3-Ethylbenzoic acid

-82.89

2.27

4.22

C9H10O2 4-Ethylbenzoic acid

-84.99

3.81

5.33

C9H10O2 Methyl 4-methylbenzoate

-74.71

3.70

3.07

C10H8O2 1,2-Naphthalenediol

-47.92

-4.26

2.94

C10H8O2 1,3-Naphthalenediol

-50.48

-1.03

-1.57

C10H8O2 1,4-Naphthalenediol

-47.08

-1.06

0.33

C10H8O2 2,3-Naphthalenediol

-46.08

1.74

2.82

C10H10O2 1-Phenyl-1,3-butanedione

-58.34

-1.37

0.78

C10H12O2 2,3,4-Trimethylbenzoic acid

-90.18

-1.33

-1.01

C10H12O2 2,3,5-Trimethylbenzoic acid

-91.35

-2.08

-0.93

C10H12O2 2,3,6-Trimethylbenzoic acid

-88.72

-3.93

-3.19

C10H12O2 2,4,5-Trimethylbenzoic acid

-92.30

-2.60

-1.95

C10H12O2 2,4,6-Trimethylbenzoic acid

-89.44

-5.54

-6.42

C10H12O2 2-Isopropyl benzoic acid

-85.85

1.13

2.55

C10H12O2 2-Methyl-2-phenyl-1,3-dioxolane

-62.60

-2.95

-5.04

C10H12O2 3,4,5-Trimethylbenzoic acid

-93.16

-0.26

1.48

C10H12O2 3-Isopropyl benzoic acid

-89.75

3.77

5.69

C10H12O2 4-Isopropyl benzoic acid

-91.47

5.11

6.77

C10H14O2 2-Isopropyl-6-methyl-pyrocatechol

-90.61

-7.89

0.66

C10H18O2 Cyclohexyl butanoate

-130.40

2.42

0.89

C10H20O2 Ethyl octanoate

-136.20

1.69

2.51

C10H22O2 1,10-Decanediol

-125.00

-9.43

-8.92

C11H8O2 1-Naphthoic acid

-53.33

5.56

5.49

C11H8O2 Isonaphthoic acid

-55.56

6.23

6.87

C11H14O2 2,3,4,5-Tetramethylbenzoic acid

-95.29

-4.68

-4.24

C11H14O2 2,3,4,6-Tetramethylbenzoic acid

-95.15

-5.79

-5.78

C11H14O2 2,3,5,6-Tetramethylbenzoic acid

-95.63

-3.87

-3.65

C11H14O2 p-tert-Butyl benzoic acid

-95.24

4.13

5.50

C11H20O2 Oxacyclododecan-2-one

-123.60

-3.96

-4.53

C11H22O2 Ethyl nonanoate

-141.10

1.50

2.41

C11H24O2 1,1-Dibutoxypropane

-132.10

-0.52

-2.00

C12H16O2 5,5-Dimethyl-2-phenyl-1,3-dioxane

-74.40

1.22

-1.11

C12H16O2 Pentamethylbenzoic acid

-101.10

-5.26

-4.85

C12H22O2 2,2,6,6-Tetramethyl-3,5-heptanedione

-126.30

-6.07

-4.19

C12H24O2 Ethyl decanoate

-146.30

1.59

2.61

C13H8O2 Xanthone

-23.50

2.96

3.16

C13H10O2 Phenyl benzoate

-34.00

5.22

7.87

C14H8O2 9,10-Anthroquinone

-18.10

4.90

7.19

C14H8O2 9,10-Phenanthroquinone

-11.10

4.13

7.25

C3H6O3 1,3,5-Trioxane

-111.32

-7.17

-12.97

C3H6O3 Methyl hydroxyacetate

-133.10

-5.01

1.71

C3H8O3 Glycerol

-138.10

-12.63

-5.22

C4H2O3 Malaic anhydride

-95.20

12.77

10.84

C4H6O3 Acetic anhydride

-137.10

-3.12

-1.50

C4H10O3 Trimethoxymethane

-127.10

-2.57

-9.12

C6H14O3 2,5,8-Trioxanonane

-124.60

0.01

-3.61

C7H6O3 m-Salicylic acid

-112.10

1.93

3.74

C7H6O3 o-Salicylic acid

-118.50

-4.19

5.08

C7H6O3 p-Salicylic acid

-117.70

5.27

6.25

C7H14O3 2,3-Butanediol, 2,3-dimethyl-, monoformate

-161.70

5.95

4.80

C10H14O3 Trimethoxymethyl benzene

-103.60

1.17

-1.40

C10H22O3 1-tert-Butoxy-3-propoxy-2-propanol

-169.20

-8.12

-3.75

C11H24O3 1-Butoxy-3-tert-butyl-2-propanol

-172.80

-8.85

-3.91

C14H10O3 Benzoic acid, anhydride

-76.30

8.47

12.13

C2H2O4 Oxalic acid

-175.00

8.75

18.75

C2H6O4 Dioxybismethanol

-124.50

-14.08

5.74

C4H4O4 1,4-Dioxan-2,5-dione

-146.30

-0.99

-3.28

C4H6O4 Dimethyl oxalate

-169.52

11.19

12.22

C4H8O4 1,3,5,7-Tetroxane

-148.24

-7.20

-19.43

C5H8O4 Dimethyl malonate

-176.35

1.61

-0.45

C5H8O4 Ethylmalonic acid

-203.10

7.68

10.49

C5H8O4 Methylene diacetate

-186.58

-0.24

-2.28

C5H12O4 Tetramethoxymethane

-173.80

3.13

-5.30

C6H10O4 1,1-Diacetoxyethane

-194.20

-2.00

-2.52

C6H10O4 Dimethyl methylmalonate

-183.69

3.54

3.50

C7H12O4 2,2-Diacetoxypropane

-199.30

-1.67

-5.09

C7H12O4 Diethyl malonate

-190.10

-0.36

-1.44

C7H12O4 Dimethyl dimethylmalonate

-191.86

6.94

7.52

C7H16O4 3,5,7,9-Tetraoxyundecane

-177.10

-1.65

-12.24

C8H16O4 12-Crown-4

-150.80

-12.06

-20.88

C10H6O4 5,8-Dihydroxy-1,4-naphthalenedione

-119.30

-14.77

2.43

C10H10O4 Dimethyl isophthalate

-150.40

6.48

5.67

C10H10O4 Dimethyl phthalate

-144.90

4.29

5.01

C10H22O4 1-(tert-Butyldioxy)-3-propoxy-2-propanol

-157.00

-4.77

5.41

C11H12O4 Benzal diacetate

-167.30

6.59

6.87

C11H24O4 1-Butoxy-1-tert-butyldioxy-2-propanol

-161.30

-12.11

0.57

C12H14O4 1,1-Ethanediol, 2-phenyl-, diacetate

-167.30

-1.99

-2.16

C12H14O4 Benzyl diacetate

-161.77

-7.29

-7.70

C14H6O4 1,4,9,10-Anthracenetetrone

-49.95

-4.28

-0.07

C14H8O4 1,4-Dihydroxy-9,10-anthracenedione

-112.60

-14.49

4.13

C14H10O4 Diphenyl oxalate

-104.50

11.86

17.36

C14H12O4 Dimethyl naphthalene-2,6-dicarboxylate

-132.70

5.82

4.31

C18H30O4 p-Diacetylbenzene diethyl ketal

-189.70

-3.01

-0.59

C3H4O5 Tartronic acid

-227.50

5.25

11.88

C5H10O5 1,3,5,7,9-pentaoxecane

-186.38

-12.75

-29.73

C8H18O5 3,5,7,9,11-Pentaoxa-tridecane

-216.52

-8.24

-22.55

C10H20O5 15-Crown-5

-191.10

-17.11

-25.93

C7H10O6 Trimethyl methanetricarboxylate

-252.08

2.13

0.85

C10H16O6 Triethyl methanetricarboxylate

-280.37

6.56

6.64

C11H18O6 Triethyl 1,1,1-ethanetricarboxylate

-286.19

5.82

9.13

C18H22O8 Tetraethylpyromellitate

-353.00

16.67

19.28

C22H30O8 Tetrapropyl 1,2,4,5-benzene tetracarboxylate

-370.00

12.02

19.78